The most commonly used theoretical models for describing chemical kinetics are accurate in two limits. When relaxation is fast with respect to reaction time scales, thermal transition state theory… (More)

The acetyl + O(2) reaction has been studied by observing the time dependence of OH by laser-induced fluorescence (LIF) and by electronic structure/master equation analysis. The experimental OH time… (More)

Computational approaches are crucial to risk assessment and pollution prevention of newly synthesized compounds prior to large-scale production and commercialization. Understanding the kinetics and… (More)